[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C57H114NO7P — CID 165222804

IUPAC[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H114NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-57(59)65-56(55-64-66(60,61)63-53-51-58(3,4)5)54-62-52-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,56H,6-20,22,24-55H2,1-5H3/b23-21-
InChIKeyHLYBKCXVJKOFAE-LNVKXUELSA-N
MW956.51 g/mol
LogP17.49
Rot. Bonds55

About [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165222804) has the molecular formula C57H114NO7P and a molecular weight of 956.51 g/mol. Its IUPAC name is [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165222804
Molecular FormulaC57H114NO7P
Molecular Weight956.51 g/mol
Exact Mass955.83
IUPAC Name[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H114NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-57(59)65-56(55-64-66(60,61)63-53-51-58(3,4)5)54-62-52-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,56H,6-20,22,24-55H2,1-5H3/b23-21-
InChIKeyHLYBKCXVJKOFAE-LNVKXUELSA-N
XLogP17.49
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds55
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.51
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165315724
[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165308773
[3-docosoxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165322302
[3-decoxy-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285762
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247801
[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138299708
[2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285731
[3-[(Z)-hexacos-15-enoxy]-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165304703
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165199512
[3-dodecoxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165242838
[2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165331910
[2-nonanoyloxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165231526

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165222804) is [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HLYBKCXVJKOFAE-LNVKXUELSA-N. The full InChI is InChI=1S/C57H114NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-57(59)65-56(55-64-66(60,61)63-53-51-58(3,4)5)54-62-52-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,56H,6-20,22,24-55H2,1-5H3/b23-21-.
What are the key properties of [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 956.51 g/mol, XLogP of 17.49, 55 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165222804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).